tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride

C40H49Cl4N7O4 — CID 161088832

IUPACtert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(Cc2cccnc2)C1.Cl.Cl.O=C(Nc1ccc(Cl)cc1)N1CCCCC1Cc1cccnc1
InChIInChI=1S/C22H27ClN4O3.C18H20ClN3O.2ClH/c1-22(2,3)30-21(29)26-11-12-27(19(15-26)13-16-5-4-10-24-14-16)20(28)25-18-8-6-17(23)7-9-18;19-15-6-8-16(9-7-15)21-18(23)22-11-2-1-5-17(22)12-14-4-3-10-20-13-14;;/h4-10,14,19H,11-13,15H2,1-3H3,(H,25,28);3-4,6-10,13,17H,1-2,5,11-12H2,(H,21,23);2*1H
InChIKeyZEQSDLQPWJQEMA-UHFFFAOYSA-N
MW833.69 g/mol
LogP9.64
Rot. Bonds6

About tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride

tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride (PubChem CID 161088832) has the molecular formula C40H49Cl4N7O4 and a molecular weight of 833.69 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
PubChem CID161088832
Molecular FormulaC40H49Cl4N7O4
Molecular Weight833.69 g/mol
Exact Mass831.26
IUPAC Nametert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(Cc2cccnc2)C1.Cl.Cl.O=C(Nc1ccc(Cl)cc1)N1CCCCC1Cc1cccnc1
InChIInChI=1S/C22H27ClN4O3.C18H20ClN3O.2ClH/c1-22(2,3)30-21(29)26-11-12-27(19(15-26)13-16-5-4-10-24-14-16)20(28)25-18-8-6-17(23)7-9-18;19-15-6-8-16(9-7-15)21-18(23)22-11-2-1-5-17(22)12-14-4-3-10-20-13-14;;/h4-10,14,19H,11-13,15H2,1-3H3,(H,25,28);3-4,6-10,13,17H,1-2,5,11-12H2,(H,21,23);2*1H
InChIKeyZEQSDLQPWJQEMA-UHFFFAOYSA-N
XLogP9.64
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.69
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-2-(2-pyridin-3-ylethyl)piperidine-1-carboxamide
CID 161443494
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
N-(4-chlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 3111956
N-(4-chlorophenyl)-2-(2-pyridin-3-ylethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797152
tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride (CID 161088832) is tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(Cc2cccnc2)C1.Cl.Cl.O=C(Nc1ccc(Cl)cc1)N1CCCCC1Cc1cccnc1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
The InChIKey is ZEQSDLQPWJQEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3.C18H20ClN3O.2ClH/c1-22(2,3)30-21(29)26-11-12-27(19(15-26)13-16-5-4-10-24-14-16)20(28)25-18-8-6-17(23)7-9-18;19-15-6-8-16(9-7-15)21-18(23)22-11-2-1-5-17(22)12-14-4-3-10-20-13-14;;/h4-10,14,19H,11-13,15H2,1-3H3,(H,25,28);3-4,6-10,13,17H,1-2,5,11-12H2,(H,21,23);2*1H.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride?
tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride has a molecular weight of 833.69 g/mol, XLogP of 9.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-(pyridin-3-ylmethyl)piperazine-1-carboxylate;N-(4-chlorophenyl)-2-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 161088832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).